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Benzoic acid, 3,5-dihydroxy-2-methyl-6-propyl- structure
Benzoic acid, 3,5-dihydroxy-2-methyl-6-propyl- structure

Benzoic acid, 3,5-dihydroxy-2-methyl-6-propyl-

Iupac Name:5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
CAS No.:7128-64-5
Molecular Weight:430.56
1. Names and Identifiers
1.1 Name
Benzoic acid, 3,5-dihydroxy-2-methyl-6-propyl-
1.2 CAS No.
7128-64-5
1.3 CID
292429
1.4 Molecular Formula
C4H9IN4 (isomer)
1.5 Inchi
InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3
1.6 InChkey
AIXZBGVLNVRQSS-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C
1.8 Isomers Smiles
CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C
2. Properties
3.1 Melting point
199-201 °C(lit.)
3.1 Refractive index
1.6360 (estimate)
3.1 Precise Quality
430.17100
3.1 PSA
80.30000
3.1 logP
7.95950
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
24/25
4.1 RIDADR
25kgs
4.1 WGK Germany
1
4.1 RTECS
DM4888332
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:430.56g/mol
  • Molecular Formula:C4H9IN4
  • Compound Is Canonicalized:True
  • XLogP3-AA:8
  • Exact Mass:430.17149925
  • Monoisotopic Mass:430.17149925
  • Complexity:590
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:80.3
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • 2,5-Bis(5-tert-butyl-2-benzoxazolyl) thiophene is also known as BBOT. The compound is also known under the trademarks Uvitex OB, Bentex OB and Fluorescent Brightener 184. The compound is a bright yellow-green crystal powder. Its melting point is 196-203°C, Decomposition temperature is larger th...
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